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Ab initio STO ‐3G optimization of planar, perpendicular, and twisted molecular structures of biphenyl
Author(s) -
Häfelinger Günter,
Regelmann Claus
Publication year - 1985
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540060506
Subject(s) - biphenyl , perpendicular , planar , ab initio , basis set , molecular physics , symmetry (geometry) , ab initio quantum chemistry methods , crystallography , bond length , materials science , ring (chemistry) , chemistry , computational chemistry , atomic physics , molecule , physics , density functional theory , geometry , crystal structure , mathematics , organic chemistry , computer science , computer graphics (images)
The complete molecular structure of biphenyl, characterized by 12 independent parameters, has been derived by ab initio gradient techniques using a STO ‐3G basis set for coplanar, perpendicular, and minimum energy conformations with the constraint of planar phenyl ring units and a C 2 symmetry axis along the CC interring bond. The minimum torsional angle obtained was ϕ = 38.63° with torsional energy barriers of 8.59 and 10.04 kJ/mol for ϕ = 0° and ϕ = 90°, respectively.
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